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You searched for: subject:"molecular dynamics"
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[texts]Empirical Molecular Dynamics - Kurt Scheerschmidt
Contents: Introduction: Why Empirical Molecular Dynamics?; Empirical Molecular Dynamics: Basic Concepts; Extensions of the Empirical Molecular Dynamics; Applications; Conclusions and Outlook. Lecture Notes Collection FreeScience.info ID1118 Obtained from http://www.mpi-halle.de/mpi/publi/pdf/6735_06.pdf http://www.freescience.info/go.php?pagename=books&id=1118
Keywords: Molecular Dynamics
Downloads: 20
[texts]Studies in chemical dynamics - Hoff, J. H. van't (Jacobus Henricus van't), 1852-1911

Keywords: Molecular dynamics
Downloads: 474
[texts]Computer simulation methods in chemistry and physics. - A. A. Luis
Contents: Solving integrals using random numbers; Calculating thermodynamic properties with Monte Carlo; More Advanced methods; basic molecular dynamics algorithm; probing static properties of solids; controlling dynamics: thermostats. Lecture Notes Collection FreeScience.info ID1071 Obtained from http://www-thphys.physics.ox.ac.uk/user/ArdLouis/teaching/M10Mich05.pdf http://www.freescience.info/go.php?pagename=books&id=1071
Keywords: Molecular Dynamics
Downloads: 28
[texts]Molecular association - Turner, William Ernest Stephen, 1881-
"References": p. 110-117
Keywords: Molecular dynamics
Downloads: 448
[texts]First-principles molecular dynamics - Car R., de Angelis F., Giannozzi P., Marzari N.
In this paper, they describe the combined approach of Car and Parrinello to determine the simultaneous �on-the-fly� evolution of the (Newtonian) nuclear degrees of freedom and of the electronic wavefunctions, as implemented in a modern density-functional code based on plane-waves basis sets, and with the electron�ion interactions described by ultrasoft pseudopotentials. Lecture Notes Collection FreeScience.info ID2022 Obtained from http://nnn.mit.edu/pmwiki/uploads/Members/Handbook2_2005.p...
Keywords: Molecular Dynamics
Downloads: 11
[texts]An Introduction to Ab Initio Molecular Dynamics Simulations - Dominik Marx
An introduction into the basic ideas of ab initio molecular dynamics methods is given. These methods unify molecular dynamics simulations and electronic structure calculations in the sense that the interactions, i.e. the forces used to propagate the classical nuclei, are obtained from concurrent or �on the fly� electronic structure calculations. Several such molecular dynamics schemes are discussed which arise from a sequence of approximations to the fully coupled Schr ̈odinger equation for...
Keywords: Molecular Dynamics
Downloads: 24
[texts]Molecular association - Turner, William Ernest Stephen, 1881-1963
"References": p. 110-117
Keywords: Molecular dynamics
Downloads: 288
[texts]Ab Initio Molecular Dynamics: Theory and Implementation - D. Marx and J. Hutter
The rapidly growing field of ab initio molecular dynamics is reviewed in the of a series of lectures. Several such molecular dynamics schemes are compared which arise from following various approximations to the fully Schrodinger equation for electrons and nuclei. Special focus is given to the Car�Parrinello method with discussion of both strengths and weaknesses in addition to its range of applicability...
Keywords: Molecular Dynamics
Downloads: 59
[texts]Non-muffin-tin correction to the total molecular energy in the multiple-scattering Xa method of molecular calculation. - Danese, John Bryan, 1944-
Typescript
Keywords: Quantum theory; Molecular dynamics
Downloads: 116
[texts]The elements of molecular mechanics - Bayma, Joseph, 1816-1892
Book digitized by Google from the library of University of California and uploaded to the Internet Archive by user tpb.
Keywords: Matter; Molecular dynamics
Downloads: 129
[texts]The elements of molecular mechanics - Bayma, Joseph, 1816-1892
Book digitized by Google from the library of the New York Public Library and uploaded to the Internet Archive by user tpb.
Keywords: Matter; Molecular dynamics
Downloads: 152
[texts]Etudes de dynamique chimique - Hoff, J. H. van't (Jacobus Henricus van't), 1852-1911

Keywords: Chemical equilibrium; Molecular dynamics
Downloads: 672
[texts]Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two (Volume NIST Technical Note 1331) - Huber, Marcia L.; Ely, J. F.

Keywords: Molecular dynamics--Mathematical models; Molecular dynamics--Data processing
Downloads: 83
[texts]Molecular dynamics and structure of solids (Volume NBS special publication 301) - Carter, R. S.; Rush, J. J.

Keywords: Solids; Congresses. Molecular dynamics; Congresses
Downloads: 2
[texts]Practical physics; molecular physics and sound - Guthrie, Frederick, 1833-1886
14
Keywords: Molecular dynamics; Physics, Practical; Sound
Downloads: 511
[texts]Energy transfer in molecular collisions - Vilallonga, Eduardo F
Typescript
Keywords: Collisions (Nuclear physics); Charge transfer; Molecular dynamics
Downloads: 141
[texts]Nuclear relaxation study of molecular motion in liquid and solid ammonia - Carolan, James Lynn
http://uf.catalog.fcla.edu/uf.jsp?st=UF030405658%26ix=pm%26I=0%26V=D%26pm=1
Keywords: Molecular dynamics; Nuclear magnetic resonance; Ammonia
Downloads: 34
[texts]Simulations of molecules and processes in the synapse (slides) - Kaihsu Tai
Slides for the defense of doctoral dissertation by Kaihsu Tai; Department of Chemistry and Biochemistry, University of California, San Diego, 2002.
Keywords: acetylcholinesterase; fasciculin; finite element method; molecular dynamics; neuromuscular junction
Downloads: 89
[texts]Transport in Carbon Nanotubes - Datta, S.
This presentation discusses coupling between carbon nanotubes (CNT), simple metals (FEG) and a graphene sheet. The graphene sheet did not couple well with FEG, but the combination of a graphene strip and CNT did couple well with most simple metals.
Keywords: CARBON NANOTUBES; NANOINDENTATION; SILICON; ETCHING; MOLECULAR DYNAMICS; SIMULATION; CHEMICAL BONDS
Downloads: 93
[texts]Study of interatomic potentials using the crystal-GRID method on oriented single crystals of Ni, Fe, and Cr (Volume 105) - Stritt, N.
Journal of Research of the National Institute of Standards and Technology
Keywords: interatomic potential; metals; lifetime; molecular dynamics simulations; slowing down
Downloads: 63
[texts]Investigation of the Flow Physics Driving Stall-Side Flutter in Advanced Forward Swept Fan Designs - Sanders, Albert J.
Flutter-free operation of advanced transonic fan designs continues to be a challenging task for the designers of aircraft engines. In order to meet the demands of increased performance and lighter weight, these modern fan designs usually feature low-aspect ratio shroudless rotor blade designs that make the task of achieving adequate flutter margin even more challenging for the aeroelastician. This is especially true for advanced forward swept designs that encompass an entirely new design space c...
Keywords: MOLECULAR DYNAMICS; CARBON NANOTUBES; BONDING; ROTATION; STABILITY; METASTABLE STATE
Downloads: 80
[texts]A kinetic theory of gases and liquids - Kleeman, Richard D. (Richard Daniel)
Book digitized by Google from the library of the University of Michigan and uploaded to the Internet Archive by user tpb.
Keywords: Matter; Molecular dynamics; Kinetic theory of gases; Liquids
Downloads: 218
[texts]A kinetic theory of gases and liquids - Kleeman, Richard D. (Richard Daniel)
Book digitized by Google from the library of the University of California and uploaded to the Internet Archive by user tpb.
Keywords: Matter; Molecular dynamics; Kinetic theory of gases; Liquids
Downloads: 163
[texts]Product energy distributions in bimolecular reactions - Young, Harold William, 1946-
Typescript
Keywords: Quantum theory; Molecular dynamics; Energy levels (Quantum mechanics)
Downloads: 243
[texts]Baltimore lectures on molecular dynamics and the wave theory of light. Founded on Mr. A.S. Hathaway's stenographic report of twenty lectures delivered in Johns Hopkins university, Baltimore, in October 1884. Followed by twelve appendices on allied subjects - Kelvin, William Thomson, Baron, 1824-1907
14
Keywords: Ether (Space); Light, Wave theory of; Molecular dynamics
Downloads: 773
[texts]A kinetic theory of gases and liquids - Kleeman, Richard Daniel

Keywords: Matter -- Constitution; Molecular dynamics; Kinetic theory of gases; Liquids
Downloads: 438
[texts]A kinetic theory of gases and liquids - Kleeman, Richard Daniel
The metadata below describe the original scanning. Follow the "All Files: HTTP" link in the "View the book" box to the left to find XML files that contain more metadata about the original images and the derived formats (OCR results, PDF etc.). See also the What is the directory structure for the texts? FAQ for information about file content and naming conventions.
Keywords: Matter; Molecular dynamics; Kinetic theory of gases; Liquids
Downloads: 217
[texts]Simulations of molecules and processes in the synapse - Kaihsu Tai
Doctoral dissertation by Kaihsu Tai; Department of Chemistry and Biochemistry, University of California, San Diego, 2002. (ISBN 0-493-90932-X)
Keywords: acetylcholinesterase; fasciculin; finite element method; molecular dynamics; neuromuscular junction
Downloads: 346
[texts]Baltimore lectures on molecular dynamics and the wave theory of light - Kelvin, William Thomson, Baron, 1824-1907

Keywords: Light, Wave theory of; Molecular dynamics; Ether (Space)
Downloads: 1,987
[texts]THIS: A Next Generation Tuneable Heterodyne Infrared Spectrometer for SOFIA - Sonnabend, Guido
A new infrared heterodyne instrument has been developed which allows the use of both tuneable diode lasers (TDL) and quantum cascade lasers (QCL) as local oscillators (LO). The current frequency tuning range of our system extends from 900 to 1100/cm depending on the availability of lasers but is planned to be extended to 600/cm soon. The IF-bandwidth is 1.4 GHz using an acousto-optical spectrometer (AOS)...
Keywords: CARBON NANOTUBES; CONTINUUM MODELING; CROSSLINKING; MOLECULAR DYNAMICS; THERMODYNAMICS
Downloads: 86
[texts]Structural and dynamics studies of surfactants and micelles - Karaborni, Sami
http://uf.catalog.fcla.edu/uf.jsp?st=UF023644671&ix=pm&I=0&V=D&pm=1
Keywords: Surface active agents; Micelles; Molecular dynamics; Chemical structure
Downloads: 57
[texts]NASA Langley and NLR Research of Distributed Air/Ground Traffic Management - Ballin, Mark G.
Distributed Air/Ground Traffic Management (DAG-TM) is a concept of future air traffic operations that proposes to distribute information, decision-making authority, and responsibility among flight crews, the air traffic service provider, and aeronautical operational control organizations. This paper provides an overview and status of DAG-TM research at NASA Langley Research Center and the National Aerospace Laboratory of The Netherlands...
Keywords: CARBON NANOTUBES; STRAIN RATE; WALLS; ESTIMATING; MOLECULAR DYNAMICS; SIMULATION
Downloads: 60
[texts]Screws, Propellers and Fans Based on a Mobius Strip - Seiner, John M.
A Mobius strip concept is intended for improving the working efficiency of propellers and screws. Applications involve cooling, boat propellers, mixing in appliance, blenders, and helicopters. Several Mobius shaped screws for the average size kitchen mixers have been made and tested. The tests have shown that the mixer with the Mobius shaped screw pair is most efficient, and saves more than 30% of the electric power by comparison with the standard...
Keywords: CARBON; NANOTECHNOLOGY; NANOTUBES; ARCHITECTURE (COMPUTERS); COMPUTERS; WIRE; MOLECULAR DYNAMICS
Downloads: 308
[texts]Oxidation Behavior of GRCop-84 Copper Alloy Assessed - Thomas-Ogbuji, Linus U
NASA's goal of safe, affordable space transportation calls for increased reliability and lifetimes of launch vehicles, and significant reductions of launch costs. The areas targeted for enhanced performance in the next generation of reusable launch vehicles include combustion chambers and nozzle ramps; therefore, the search is on for suitable liner materials for these components. GRCop-84 (Cu-8Cr-4Nb), an advanced copper alloy developed at the NASA Glenn Research Center in conjunction with Case ...
Keywords: POLYIMIDES; FIELD THEORY (PHYSICS); MODULUS OF ELASTICITY; ELASTOPLASTICITY; SHEAR STRENGTH; ATOMIC STRUCTURE; MOLECULAR DYNAMICS; SIMULATION
Downloads: 95
[texts]Towards a 3D Space Radiation Transport Code - Wilson, J. W.
High-speed computational procedures for space radiation shielding have relied on asymptotic expansions in terms of the off-axis scatter and replacement of the general geometry problem by a collection of flat plates. This type of solution was derived for application to human rated systems in which the radius of the shielded volume is large compared to the off-axis diffusion limiting leakage at lateral boundaries...
Keywords: THERMODYNAMICS; PHYSICAL CHEMISTRY; SILICON COMPOUNDS; HYDROXYL COMPOUNDS; MOLECULAR DYNAMICS; ENTHALPY; ENTROPY; TRANSPIRATION
Downloads: 74
[texts]First density correction to the transport coefficients for a square well gas: temperature dependence and bound state effects - Garland, Gregory E.
Typescript
Keywords: Maxwell-Boltzmann distribution law; Mathematical physics; Molecular dynamics; Collisions (Nuclear physics)
Downloads: 117
[texts]Atmospheric Pressure Spray Chemical Vapor Deposited CuInS2 Thin Films for Photovoltaic Applications - Harris, J. D.
Solar cells have been prepared using atmospheric pressure spray chemical vapor deposited CuInS2 absorbers. The CuInS2 films were deposited at 390 C using the single source precursor (PPh3)2CuIn(SEt)4 in an argon atmosphere. The absorber ranges in thickness from 0.75 - 1.0 micrometers, and exhibits a crystallographic gradient, with the leading edge having a (220) preferred orientation and the trailing edge having a (112) orientation...
Keywords: MULTISCALE MODELS; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS; QUANTUM MECHANICS; PARALLEL PROCESSING (COMPUTERS); ATOMS
Downloads: 122
[texts]A Compact, High-Performance Continuous Magnetic Refrigerator - Shirron, Peter
We present test results of the first adiabatic demagnetization refrigerator (ADR) that can produce continuous cooling at sub-kelvin temperatures. This system uses multiple stages that operate in sequence to cascade heat from a continuous stage up to a heat sink. Continuous operation aids the usual constraints of long hold times and short recycle times that lead to the generally large mass of single-shot ADRs, and allows us to achieve much higher cooling power per unit mass...
Keywords: THERMODYNAMICS; NANOTECHNOLOGY; MOLECULAR DYNAMICS; SURFACE LAYERS; GOLD; THERMAL EXPANSION; FAST FOURIER TRANSFORMATIONS; PHASE TRANSFORMATIONS; ATOMS
Downloads: 109
[texts]Applications of the direct correlation function solution theory to the thermodynamics of fluids and fluid mixtures - Brelvi, Syed Waseem
Typescript
Keywords: Statistical mechanics; Statistical thermodynamics; Vapor-liquid equilibrium; Molecular dynamics; Kinetic theory of liquids
Downloads: 284
[texts]X-38 V201 Avionics Architecture - Bedos, Thierry
The X-38 is an experimental NASA project developing a core human capable spacecraft at a fraction of the cost of any previous human rated vehicle. The first operational derivative developed from the X-38 program will be the International Space Station (ISS) Crew Return Vehicle (CRV). Although the current X-38 vehicles are designed as re-entry vehicles only, the option exists to modify the vehicle for uses as an upward vehicle launched from an expendable launch vehicle or from the X-33 operationa...
Keywords: FOLDING; TRAJECTORIES; WATER; MOLECULAR DYNAMICS; PEPTIDES; RESEARCH; SIMULATION; ADSORPTION; FREE ENERGY; PERIODIC VARIATIONS; STRANDS
Downloads: 134
[texts]REACH: Real-Time Data Awareness in Multi-Spacecraft Missions - Maks, Lori
NASA's Advanced Architectures and Automation Branch at the Goddard Space Flight Center (Code 588) saw the potential to reduce the cost of constellation missions by creating new user interfaces to the ground system health-and-safety data. The goal is to enable a small Flight Operations Team (FOT) to remain aware and responsive to the increased amount of ground system information in a multi-spacecraft environment...
Keywords: CARBON NANOTUBES; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; ELECTRONIC STRUCTURE; PLASTIC DEFORMATION; TETRAHEDRONS; COMPUTERIZED SIMULATION; AXIAL STRAIN
Downloads: 78
[texts]Computational Dynamics in Molecular Biology and Biophysical Chemistry - I.C. Baianu, editor with several contributors
An overview of Computational Dynamics: Dynamic Systems, Molecular Dynamics, Computational Sciences and Quantum Dynamics. Contents: Dynamical systems, in general Deterministic system (mathematics) Linear system Dynamical systems and chaos theory Chaos theory, Chaos argument, Butterfly effect, Bifurcation diagram, Feigenbaum constant, Sarkovskii's theorem, Attractor, Stability theory, Mechanical equilibrium Astable, Monostable, Bistable, Metastability, Feedback, Negative feedback Positive feedback...
Keywords: Dynamic Systems; Molecular Dynamics; Computational Sciences and Quantum Dynamics of biomolecules
Downloads: 472
[texts]Structure of the Outer Cusp and Sources of the Cusp Precipitation during Intervals of a Horizontal IMF - Berchem, Jean
The cusp represents a place where the magnetosheath plasma can directly penetrate into the magnetosphere. Since the main transport processes are connected with merging of the interplanetary and magnetospheric field lines: the interplanetary magnetic field (IMF) Orientation plays a decisive role in the formation of the high-altitude cusp. The importance of the sign of the IMF B(sub Z) component for this process was suggested about 40 years ago and later it was documented by many experimental inve...
Keywords: BORON NITRIDES; NANOTUBES; MOLECULAR DYNAMICS; AMORPHOUS MATERIALS; STABILITY; SEMICONDUCTORS (MATERIALS); CHIRALITY
Downloads: 83
[texts]Study of interatomic potentials in ZnS - Crystal-GRID experiments versus ab initio calculations (Volume 105) - Koch, T.
Journal of Research of the National Institute of Standards and Technology
Keywords: ZnS; atomic collisions; interatomic potentials; gamma ray spectroscopy; Molecular Dynamics simulations; nuclear lifetimes
Downloads: 71
[texts]Development of a microbalance suitable for space application - Patashnick, H.
The tapered element oscillating microbalance (TEOM), an ultrasensitive mass measurement device which is suitable for both particulate and vapor deposition measurements is described. The device can be used in contamination measurements, surface reaction studies, particulate monitoring systems or any microweighing activity where either laboratory or field monitoring capability is desired. The active element of the TEOM consists of a tube or reed constructed of a material with high mechanical quali...
Keywords: LOW COST; SILICON; SOLAR ARRAYS; CARBON; COMPUTER PROGRAMS; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR ENERGY LEVELS
Downloads: 120
[texts]Structural Analysis of a Magnetically Actuated Silicon Nitride Micro-Shutter for Space Applications - Loughlin, James P.
Finite element models have been created to simulate the electrostatic and electromagnetic actuation of a 0.5 micrometers silicon nitride micro-shutter for use in a spacebased Multi-object Spectrometer (MOS). The microshutter uses a torsion hinge to go from the closed, 0 degree, position, to the open, 90 degree position. Stresses in the torsion hinge are determined with a large deformation nonlinear finite element model...
Keywords: CARBON NANOTUBES; STRAIN RATE; TEMPERATURE DEPENDENCE; TENSILE STRENGTH; MOLECULAR DYNAMICS; MATHEMATICAL MODELS; DEFECTS; COMPUTERIZED SIMULATION; YIELD STRENGTH
Downloads: 79
[texts]Side Group Addition to the PAH Coronene by UV Photolysis in Cosmic Ice Analogs - Bernstein, Max P.
Ultraviolet photolysis of various ice mixtures at low temperature and pressure caused the addition of amino (-NH2), methyl (-CH3), methoxy (-OCH3), and cyano (-CN) functional groups to the polycyclic aromatic hydrocarbon (PAH) coronene (C22H12). The implications of these results for interstellar and meteoritic chemistry are discussed. Previously only simple PAH photo-oxidation had been reported. This work represents the first experimental evidence that ice photochemistry may have contributed to ...
Keywords: BORON NITRIDES; COMPOSITE MATERIALS; CARBON NANOTUBES; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS; NANOTECHNOLOGY; MECHANICAL PROPERTIES; DIFFUSION COEFFICIENT; GLASS TRANSITION TEMPERATURE; STIFFNESS
Downloads: 88
[texts]Effect of Thermal Diffusivity on the Detectability of TNDE - Zhao, Junduo
The effect of thermal diffusively on the defect detectability in Carbon/Epoxy composite panels by transient thermography is presented in this paper. A series of Finite Element Models were constructed and analyzed to simulate the transient heat transfer phenomenon during Thermographic Non-destructive Evaluation (TNDE) of composite panels with square defects. Six common carbon fibers were considered...
Keywords: MOLECULAR DYNAMICS; RADIAL DISTRIBUTION; ENERGY DISTRIBUTION; ALANINE; PEPTIDES; WATER; GLYCEROLS; ISOMERIZATION; OXYGEN ATOMS; POTENTIAL ENERGY; FREE ENERGY
Downloads: 121
[texts]Method and Apparatus for Virtual Interactive Medical Imaging by Multiple Remotely-Located Users - NON
A virtual interactive imaging system allows the displaying of high-resolution, three-dimensional images of medical data to a user and allows the user to manipulate the images, including rotation of images in any of various axes. The system includes a mesh component that generates a mesh to represent a surface of an anatomical object, based on a set of data of the object, such as from a CT or MRI scan or the like...
Keywords: CARBON NANOTUBES; PYRIDINES; NITROGEN; CHEMICAL REACTIONS; MOLECULAR DYNAMICS; COMPUTERIZED SIMULATION; BORON NITRIDES; CHEMISORPTION; VAPOR DEPOSITION; SYNTHESIS (CHEMISTRY)
Downloads: 75
[texts]Molecular dynamics study of liquid rubidium and the Lennard-Jones fluid (Volume 84) - Mountain, R.D.
Journal of Research of the National Bureau of Standards
Keywords: Intermediate scattering function; Lennard-Jones liquid; liquid rubidium; molecular dynamics; radial distribution function; transverse current correlation function; velocity autocorrelation function
Downloads: 115
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